Field of the Invention
This application relates generally to computer systems and methods for collaborative drug discovery.
Description of Related Art
In recent years, more powerful computers with vastly improved computing speed and memory storage capacity, together with more mature and accurate computational modeling and simulation techniques and algorithms, have made it possible to solve complex problems in the areas of chemistry, biology, materials science, and other scientific disciplines. Computational software packages are currently available to study and compute properties of a wide variety of molecules/compounds. Some of these software packages have found applications in computer aided drug design (CADD), which aims to speed drug discovery research by making accurate predictions about the interactions between a drug of interest and its target protein.
The overall drug design process often requires deep and frequent interactions between computational chemists and medicinal chemists for multiple reasons, such as: to generate ideas for new molecules to be synthesized, to make predictions about the properties of molecules under consideration for synthesis, and to discuss the results of simulations and experiments. These interactions have been traditionally accomplished via sharing a whiteboard, passing around pieces of paper with ideas or notes scribbled on them, or using a standalone desktop software application and looking at each other's computers or passing around static and independent files. Such interactions are especially difficult when the participants in the discussions are in separate locations.
While the numerous modern office productivity tools and computational tools can expedite the process of drug design and development, the use of these tools by a large group is riddled with inefficiencies. For example, the commonly used software tools (e.g., spreadsheets, database, SAR/cheminformatics, enumeration tools, modeling, literature/patent search tools, etc.) are often disconnected and incompatible, forcing users to spend time migrating data between applications and ultimately limiting the usage of these valuable assets. Creating, filtering, and organizing large sets of personal notes, proposals, or other documents/files can be particularly challenging. Worthwhile ideas in drug design may take a long time to capture by an individual, but can get lost in brainstorming sessions or over time. Collecting and reviewing ideas from a collaborative team can be time consuming. Duplicate (and potentially wasteful) efforts by the team members may also occur. All of these problems are exacerbated when participants are not physically co-located.
The currently available collaborative computing applications often require that cooperating client computing environments have pre-loaded one or more client-side collaborative computing applications for performing a content sharing and/or collaboration session. Some currently available web-based tools in online collaboration can allow multiple users to view and make changes on remotely stored documents simultaneously and the changes can be reflected in other users' browsers in real time. Representative examples of such systems include Google Docs and Microsoft Office Web Apps. However, such tools are typically limited to sharing and collaborating on relatively simple documents, such as text, spreadsheet, and objects (e.g., charts, comments) embedded within such documents.
Thus, there is a need for a system and integrated platform that provides a centrally managed application with intuitive and convenient interface and tools to allow easy collaboration among members of a drug discovery team, for example, to easily capture chemical ideas and comments about those ideas, and to improve the productivity of online collaborations.